Journal of Applied Crystallography最新文献_第5页

Analysis of small-angle scattering data of interacting ellipsoids using pair distance distribution functions. 用对距离分布函数分析相互作用椭球小角散射数据。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-06-15 eCollection Date: 2026-08-01 DOI: 10.1107/S1600576726004383

Gerhard Fritz-Popovski

{"title":"Analysis of small-angle scattering data of interacting ellipsoids using pair distance distribution functions.","authors":"Gerhard Fritz-Popovski","doi":"10.1107/S1600576726004383","DOIUrl":"10.1107/S1600576726004383","url":null,"abstract":"Pair distance distribution functions (PDDFs) similar to those obtained by indirect Fourier transformation of small-angle scattering data from interacting prolate and oblate ellipsoids have been simulated using a Monte Carlo approach. Interactions were modelled with a square-well or square-wall potential combined with a non-overlapping core, and spanned from a maximum attraction of -1.5 kT per pair of particles to a repulsion of +1.5 kT. Volume fractions ranged from 1% to 10%, with an extension to 20% for systems in which particles interacted solely via non-overlapping cores, without further attraction or repulsion. The data were also transformed into scattering curves and analysed using the generalized indirect Fourier transformation (GIFT). The results show that rules of thumb for interpreting PDDFs can be misleading. GIFT removes most interaction effects and allows correct identification of the ellipsoidal shape; however, axis lengths are often underestimated. Attractive interactions are more challenging than repulsive ones and may go unnoticed without additional information.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 4","pages":"1025-1035"},"PeriodicalIF":2.8,"publicationDate":"2026-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13440061/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148678783","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Uncovering hidden bias in neutron diffraction residual strain measurements. 揭示中子衍射残余应变测量中的隐藏偏差。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-06-15 eCollection Date: 2026-08-01 DOI: 10.1107/S1600576726004085

Cole Franz, Michael Prime, Jeffrey Bunn, Andrew Payzant, Katharine Page

{"title":"Uncovering hidden bias in neutron diffraction residual strain measurements.","authors":"Cole Franz, Michael Prime, Jeffrey Bunn, Andrew Payzant, Katharine Page","doi":"10.1107/S1600576726004085","DOIUrl":"10.1107/S1600576726004085","url":null,"abstract":"When calculating residual strain via neutron or X-ray diffraction, uncertainties propagated from the peak fit are often inadequate to describe the true scatter of measurements about a singular strain state, such as one that should describe a macroscopic continuum. Because diffraction is inherently a selective process, orientation-dependent scatter arises from the sub-sampling of strong microstructure and strain gradients. This paper investigates the appropriateness of propagated uncertainties with reference to their original intention, i.e. noise about a mean value. Thirty-six unique orientations of strain measurements are taken at multiple locations within an additive friction-stir deposition component with fine-scale gradients (∼200 µm) of plastic strain, texture and residual elastic strain. Multiple strain and stress calculation pathways are compared: direct substitution of three measurements into Hooke's law, direct inversion of any six unique orientations into the strain state tensor and thirty-six measurement least-squares estimation. For the last two cases, the appropriateness of the uncertainty interval is statistically evaluated on the basis of a physical constraint: common agreement under the strain transformation law. For this sample, the direct inversion of six measurements retains a conservative estimate of the uncertainty. However, propagated uncertainties in the least-squares solution greatly underestimate the true experimental scatter. A simple pathway to estimate appropriate uncertainty intervals is suggested. These results demonstrate that the interpretation of uncertainty in residual strain is strongly dependent on intrinsic sample-dependent effects, and that oversampling orientations and statistical analysis can give more accurate results with realistic uncertainties.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 4","pages":"991-1004"},"PeriodicalIF":2.8,"publicationDate":"2026-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13440052/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148678760","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Modified crystallite group method for residual stress analysis of highly textured Cu/Mo nanomultilayers. 高织构Cu/Mo纳米多层膜残余应力分析的改进晶族法。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-05-20 eCollection Date: 2026-06-01 DOI: 10.1107/S1600576726003638

Jeyun Yeom, Claudia Cancellieri, Amit Sharma, Bastian Rheingans, Xavier Maeder, Gregory Abadias, Jolanta Janczak-Rusch

{"title":"Modified crystallite group method for residual stress analysis of highly textured Cu/Mo nanomultilayers.","authors":"Jeyun Yeom, Claudia Cancellieri, Amit Sharma, Bastian Rheingans, Xavier Maeder, Gregory Abadias, Jolanta Janczak-Rusch","doi":"10.1107/S1600576726003638","DOIUrl":"10.1107/S1600576726003638","url":null,"abstract":"Residual stress analysis in thin films and nanomultilayers (NMLs) is essential for understanding their mechanical, thermal and functional properties. However, accurate strain measurements in highly textured multilayers obtained by physical vapor deposition techniques can be experimentally challenging, particularly when strong epitaxial relationships and twinning are present. In this paper, texture and residual stresses were investigated for a representative NML system composed of immiscible face-centered cubic (fcc)/body-centered cubic (bcc) elemental layers, namely Cu/Mo NMLs grown on a sapphire (0001) substrate. The experimentally investigated Cu/Mo NML system exhibits a specific fcc Cu {111}||bcc Mo {110}||sapphire (0001) in-plane and out-of-plane texture with growth twinning of Cu and a Nishiyama-Wasserman orientation relationship between Cu and Mo. This combination results in an effective sixfold rotational symmetry in the pole figures. The presence of twinning significantly complicates residual stress determination, as the selection of inappropriate diffraction planes can lead to erroneous results and the failure of standard approaches like the crystallite group method. To address this issue, we have established a theoretical framework and practical methodology to select suitable diffraction planes for the reliable determination of residual stresses in fcc/bcc NMLs with strong in-plane and out-of-plane textures, including the presence of twinning, using X-ray diffraction. The experimental X-ray-diffraction-based analysis is complemented by high-resolution scanning transmission electron microscopy and orientation mapping, providing a comprehensive understanding of the microstructure and crystallographic texture. The presented method can be applied to other multilayer systems and extended to other orientation relationships.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 3","pages":"910-922"},"PeriodicalIF":2.8,"publicationDate":"2026-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13224809/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148149535","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Epitaxy of ultrathin Fe₃O₄ films on SrTiO₃(001): influence of growth parameters on the formation of coexisting (111)- and (001)-oriented phases. 超薄Fe3O4薄膜在SrTiO3（001）上的外延：生长参数对(111)-和（001）相共存形成的影响

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-05-20 eCollection Date: 2026-06-01 DOI: 10.1107/S1600576726003316

Andreas Alexander, Kevin Ruwisch, Jannis Thien, Alexander Weissbach, Tobias Pollenske, Bin Zhang, Fabiola Schulte, Olof Gutowski, Alina Vlad, Alessandro Coati, Joachim Wollschläger

{"title":"Epitaxy of ultrathin Fe3O4 films on SrTiO3(001): influence of growth parameters on the formation of coexisting (111)- and (001)-oriented phases.","authors":"Andreas Alexander, Kevin Ruwisch, Jannis Thien, Alexander Weissbach, Tobias Pollenske, Bin Zhang, Fabiola Schulte, Olof Gutowski, Alina Vlad, Alessandro Coati, Joachim Wollschläger","doi":"10.1107/S1600576726003316","DOIUrl":"10.1107/S1600576726003316","url":null,"abstract":"Ultrathin Fe3O4 films were grown on SrTiO3(001) substrates under systematically varied growth conditions (deposition rate and temperature, and film thickness) in order to determine the influence of these parameters on the formation of the coexisting (111) and (001) orientations of Fe3O4. Structural characterization was performed using grazing-incidence X-ray diffraction and high-energy X-ray diffraction, including mapping of the reciprocal space in plane and out of plane to obtain detailed information about the structure of the films in the lateral and vertical directions. Despite an expected cube-on-cube growth, an intermediate layer of (111)-oriented Fe3O4 with hexagonal surface symmetry formed in all samples examined. This intermediate phase occurs in the form of 3D islands during the initial growth phase and persists even after growth has transformed to preferential formation of the (001) orientation. The fraction of the (111) phase, on the other hand, depends heavily on the kinetic conditions during growth. Its formation is favoured by low deposition rates and, above all, high deposition temperatures. These results support earlier observations and provide new insights into the structural development of Fe3O4 films on SrTiO3(001) in the early stages.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 3","pages":"889-900"},"PeriodicalIF":2.8,"publicationDate":"2026-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13224808/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148150005","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Quantitative analysis of light-induced ion segregation in mixed-halide perovskites. 混合卤化物钙钛矿中光致离子偏析的定量分析。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-05-20 eCollection Date: 2026-06-01 DOI: 10.1107/S1600576726002475

Petr Machovec, Lukáš Horák, Milan Dopita, Neda Neykova, Lucie Landová, Jakub Holovský, Václav Holý

{"title":"Quantitative analysis of light-induced ion segregation in mixed-halide perovskites.","authors":"Petr Machovec, Lukáš Horák, Milan Dopita, Neda Neykova, Lucie Landová, Jakub Holovský, Václav Holý","doi":"10.1107/S1600576726002475","DOIUrl":"10.1107/S1600576726002475","url":null,"abstract":"Mixed-halide perovskites (MHPs) offer good band-gap tunability via stoichiometry changes, and such tunability is an essential property for the creation of multijunction solar cells. However, under illumination halide ions in MHPs segregate and create I- and Br-rich regions, which decrease the efficiency of potential solar cells. In this work, a method for a detailed investigation of the distribution of halide ions within an MHP during and after illumination is introduced. Calculations of the strain field created by the halide segregation were performed, and the obtained local displacement of atoms was used to calculate the X-ray diffuse scattering. By fitting the experimental data measured on a thin polycrystalline layer of FA0.83Cs0.17Pb(I0.6Br0.4)3 (where FA stands for formamidinium), the distribution of Br- and I- ions within an illuminated MHP was determined and the subsequent relaxation process of the segregation in the dark was tracked. The creation of highly Br-rich regions within a slightly I-rich volume during illumination was observed.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 3","pages":"879-888"},"PeriodicalIF":2.8,"publicationDate":"2026-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13224788/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148149473","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

indexGIXS: software for visualizing and interactive indexing of grazing-incidence scattering data. indexGIXS：用于放牧散射数据可视化和交互式索引的软件。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-05-14 eCollection Date: 2026-06-01 DOI: 10.1107/S1600576726002608

Detlef-M Smilgies, Ruipeng Li

引用次数: 0

Towards machine-learning-based on-the-fly analysis of neutron reflectometry. 基于机器学习的中子反射计动态分析研究。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-05-14 eCollection Date: 2026-06-01 DOI: 10.1107/S1600576726002657

Anne Rentzsch, Valentin Munteanu, Oliver Odira Anyanor, Shreya Shah, Philipp Gutfreund, Rémi Perenon, Anthony Martin Higgins, Vladimir Starostin, Alexander Hinderhofer, Dmitry Lapkin, Frank Schreiber

{"title":"Towards machine-learning-based on-the-fly analysis of neutron reflectometry.","authors":"Anne Rentzsch, Valentin Munteanu, Oliver Odira Anyanor, Shreya Shah, Philipp Gutfreund, Rémi Perenon, Anthony Martin Higgins, Vladimir Starostin, Alexander Hinderhofer, Dmitry Lapkin, Frank Schreiber","doi":"10.1107/S1600576726002657","DOIUrl":"10.1107/S1600576726002657","url":null,"abstract":"Reflectometry experiments can benefit substantially from recent advances in machine learning, enabling real-time data analysis, informed decision making during measurements, optimized experimental conditions and ultimately closed-loop experimental workflows. While most prior automation efforts have focused on X-ray reflectometry, neutron reflectometry can also benefit to the same extent. We report the first machine-learning-based pipeline for real-time neutron reflectometry deployed at the Institut Laue-Langevin (ILL), Grenoble, France. The system integrates the reflectorch package into the data acquisition workflow using the IT infrastructure of the facility. This enables analysis that is two orders of magnitude faster than conventional tools, allowing real-time estimation of physical parameters with associated uncertainties and feedback through a graphical user interface. The pipeline has been successfully tested at the ILL, and can be adapted to work at other neutron facilities seeking to enable real-time feedback-driven reflectometry analysis.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 3","pages":"765-773"},"PeriodicalIF":2.8,"publicationDate":"2026-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13224789/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148149741","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Design of polychromatic focusing optics for neutron reflectometers: rethinking REFocus optics. 中子反射计多色聚焦光学元件的设计：再思考再聚焦光学元件。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-05-14 eCollection Date: 2026-06-01 DOI: 10.1107/S1600576726002463

Norifumi L Yamada, Masahiro Hino, Ryuji Maruyama, Takuya Hosobata

{"title":"Design of polychromatic focusing optics for neutron reflectometers: rethinking REFocus optics.","authors":"Norifumi L Yamada, Masahiro Hino, Ryuji Maruyama, Takuya Hosobata","doi":"10.1107/S1600576726002463","DOIUrl":"10.1107/S1600576726002463","url":null,"abstract":"Neutron reflectometry is a widely used non-destructive technique for analyzing surface and interfacial structures. In this study, we focused on REFocus optics, which employ an elliptical mirror to enhance measurement efficiency and extend the measurable Q range for a measurement with continuous neutron beams. The REFocus optics leverage a large beam divergence and polychromatic illumination to naturally provide angle and wavelength dispersions under specular reflection conditions. Using a position-sensitive detector simultaneously encodes both the dispersions into Q values, enabling highly efficient measurements compared with conventional methods. Here, we propose a compact REFocus optics design and demonstrate that combining a wide beam divergence with the novel concept of utilizing higher-order reflections covers a wide Q range from 0.08 to nearly 3 nm-1. Additionally, this approach yields a reduction in acquisition time of up to 100 times compared with conventional optics and offers practical advantages in cost and implementation. These findings provide a promising pathway for improving reflectometry performance at reactor sources.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 3","pages":"774-782"},"PeriodicalIF":2.8,"publicationDate":"2026-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13224806/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148150021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Current status of multilayer neutron interferometry with gaseous samples at J-PARC. J-PARC气体样品多层中子干涉测量的现状。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-05-14 eCollection Date: 2026-06-01 DOI: 10.1107/S1600576726002931

Taro Nambu, Clayton J Auton, Takuhiro Fujiie, Masahiro Hino, Takuya Hosobata, Go Ichikawa, Masaaki Kitaguchi, Anna L McElhannon, Kenji Mishima, Yoshichika Seki, Hirohiko M Shimizu, William M Snow, Yutaka Yamagata

{"title":"Current status of multilayer neutron interferometry with gaseous samples at J-PARC.","authors":"Taro Nambu, Clayton J Auton, Takuhiro Fujiie, Masahiro Hino, Takuya Hosobata, Go Ichikawa, Masaaki Kitaguchi, Anna L McElhannon, Kenji Mishima, Yoshichika Seki, Hirohiko M Shimizu, William M Snow, Yutaka Yamagata","doi":"10.1107/S1600576726002931","DOIUrl":"10.1107/S1600576726002931","url":null,"abstract":"Several few-body nuclear models, such as the Argonne v 18 potential including three-nucleon forces and chiral effective field theories, predict the coherent scattering length (b c) for light nuclei. Reliable measurements of b c therefore provide important tests of these models. We have developed a measurement system for determining b c of gaseous samples using a multilayer-type neutron interferometer at J-PARC, and successfully observed the phase shifts of 3He and 4He gases. From the observed phase shifts, we obtained for 3He b c = 3.99 ± 0.23 (stat.) ± 0.66 (sys.) fm and for 4He b c = 2.95 ± 0.11 (stat.) ± 0.67 (sys.) fm (stat. and sys. denote statistical uncertainty and systematic uncertainty, respectively). To achieve higher precision, we are currently upgrading the experimental setup.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 3","pages":"799-803"},"PeriodicalIF":2.8,"publicationDate":"2026-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13224794/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148149985","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Spin excitations near the pressure-induced antiferromagnetic transition in SrCu₂(BO₃)₂. SrCu2(BO3)2中压力诱导反铁磁跃迁附近的自旋激发。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-05-14 eCollection Date: 2026-06-01 DOI: 10.1107/S1600576726003705

Jeppe Jon Cederholm, Andrea Piovano, Alexandre Ivanov, Stefan Klotz, Arno Hiess, Ursula B Hansen, Ekaterina Pomjakushina, Mohamed E Zayed, Ellen Fogh, Henrik M Rønnow

引用次数: 0